[Q-e-developers] rVV10 non-local functional in PW
Nicolas Mounet
nicolas.mounet at epfl.ch
Thu Feb 9 01:28:17 CET 2017
Dear all,
I noticed what seem to be two (hopefully minor) issues related to the
rVV10 functional, in PW.
(This time, I checked first the latest GIT version of the code...)
The first one is in Modules/funct.f90, in the function get_dft_short.
There is a misplaced "end if" around line 1039, resulting in a shortname
that is never assigned to 'RVV10' even when inlc is equal to 3 (because
it's inside another 'if inlc==2' ...).
This is most probably really minor because apparently the only case when
this function is called is when the dft is not defined from the input
but from the pseudo, and I guess it never happens for non-local vdw
functionals.
The other issue is in PW/src/pw_restart.f90 : in line 1958, I think one
should replace "if inlc==1 .OR. inlc==2" by "if inlc>0", because
otherwise it excludes rvv10 (inlc=3), and the vdw_table_name is then not
broadcast.
I'm not sure how important this latter issue is: to me it seems the
function initializing the kernel anyway redefines the vdW table name.
But I'm not sure.
I submit my fixes here (attached).
cheers,
Nicolas
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